4-[[2-[2-(2-fluoro-4,5-dimethoxyphenyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide;dihydrochloride

C17H22Cl2FN5O3 — CID 68652587

IUPAC4-[[2-[2-(2-fluoro-4,5-dimethoxyphenyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc(NCC(=O)NNc2cc(OC)c(OC)cc2F)cc1
InChIInChI=1S/C17H20FN5O3.2ClH/c1-25-14-7-12(18)13(8-15(14)26-2)22-23-16(24)9-21-11-5-3-10(4-6-11)17(19)20;;/h3-8,21-22H,9H2,1-2H3,(H3,19,20)(H,23,24);2*1H
InChIKeyBGSOPDQFUOULBG-UHFFFAOYSA-N
MW434.30 g/mol
LogP2.53
Rot. Bonds8

About 4-[[2-[2-(2-fluoro-4,5-dimethoxyphenyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide;dihydrochloride

4-[[2-[2-(2-fluoro-4,5-dimethoxyphenyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide;dihydrochloride (PubChem CID 68652587) has the molecular formula C17H22Cl2FN5O3 and a molecular weight of 434.30 g/mol. Its IUPAC name is 4-[[2-[2-(2-fluoro-4,5-dimethoxyphenyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide;dihydrochloride.

Molecular Properties

Compound Name4-[[2-[2-(2-fluoro-4,5-dimethoxyphenyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide;dihydrochloride
PubChem CID68652587
Molecular FormulaC17H22Cl2FN5O3
Molecular Weight434.30 g/mol
Exact Mass433.11
IUPAC Name4-[[2-[2-(2-fluoro-4,5-dimethoxyphenyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc(NCC(=O)NNc2cc(OC)c(OC)cc2F)cc1
InChIInChI=1S/C17H20FN5O3.2ClH/c1-25-14-7-12(18)13(8-15(14)26-2)22-23-16(24)9-21-11-5-3-10(4-6-11)17(19)20;;/h3-8,21-22H,9H2,1-2H3,(H3,19,20)(H,23,24);2*1H
InChIKeyBGSOPDQFUOULBG-UHFFFAOYSA-N
XLogP2.53
TPSA121.49 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.30
LogP ≤ 52.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[2-[2-(2-fluoro-4,5-dimethoxyphenyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide
CID 68652588
4-carbamimidoyl-N-(3,4-dimethoxyphenyl)benzamide
CID 6452760
2-[2-[2-(4-carbamimidoylanilino)-2-(2-fluoro-4,5-dimethoxyphenyl)acetyl]hydrazinyl]benzoic acid;2,2,2-trifluoroacetic acid
CID 68652252
4-[2-(4-carbamimidoylanilino)ethylamino]benzenecarboximidamide;dihydrochloride
CID 46837859
2-[(4-carbamimidoylphenyl)sulfonylamino]-N-(3,4-dimethoxyphenyl)acetamide
CID 71449633
2-(4-carbamimidoylanilino)-2-(4,5-dimethoxy-2-methylphenyl)acetate;hydrochloride
CID 22039403
N-carbamoyl-2-(4-fluoro-3-methoxyanilino)acetamide
CID 114839602
ethyl 4-[[2-(3,4-dimethoxyanilino)-2-oxoethyl]amino]benzoate
CID 109009646
N-(3,4-difluorophenyl)-2-(3,4-dimethoxyanilino)acetamide
CID 109009628
4-[[(2-fluoro-4,5-dimethoxyphenyl)-(5-oxo-1-phenyl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide
CID 174639035
4-[7-(4-carbamimidoylanilino)heptylamino]benzenecarboximidamide
CID 122182389
N-(4-carbamimidoylphenyl)acetamide;hydrochloride
CID 171776366

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-(2-fluoro-4,5-dimethoxyphenyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide;dihydrochloride?
The IUPAC name of 4-[[2-[2-(2-fluoro-4,5-dimethoxyphenyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide;dihydrochloride (CID 68652587) is 4-[[2-[2-(2-fluoro-4,5-dimethoxyphenyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide;dihydrochloride.
What is the SMILES notation for 4-[[2-[2-(2-fluoro-4,5-dimethoxyphenyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide;dihydrochloride?
The canonical SMILES for 4-[[2-[2-(2-fluoro-4,5-dimethoxyphenyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide;dihydrochloride is Cl.Cl.[H]/N=C(\N)c1ccc(NCC(=O)NNc2cc(OC)c(OC)cc2F)cc1.
What is the InChIKey of 4-[[2-[2-(2-fluoro-4,5-dimethoxyphenyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide;dihydrochloride?
The InChIKey is BGSOPDQFUOULBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN5O3.2ClH/c1-25-14-7-12(18)13(8-15(14)26-2)22-23-16(24)9-21-11-5-3-10(4-6-11)17(19)20;;/h3-8,21-22H,9H2,1-2H3,(H3,19,20)(H,23,24);2*1H.
What are the key properties of 4-[[2-[2-(2-fluoro-4,5-dimethoxyphenyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide;dihydrochloride?
4-[[2-[2-(2-fluoro-4,5-dimethoxyphenyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide;dihydrochloride has a molecular weight of 434.30 g/mol, XLogP of 2.53, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-(2-fluoro-4,5-dimethoxyphenyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide;dihydrochloride is sourced from PubChem (CID 68652587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).